20 results for "HAZEM ABDELSALAM"
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Journal Article
Properties and applications of quantum dots derived from two-dimensional materials
Quantum dots based on two-dimensional materials (2D-QDs) have received significant attention due to their exceptional physical, chemical, and biological properties. They have shown unprecedented performance and efficiency in many fields including electronics, spintronics, energy, water treatment…
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Tuning the electronic and electrochemical properties of 2D SiC by defect insertion for next-generation metal-ion battery anodes: first principles prediction
Abstract We employ density functional theory (DFT) to investigate how Stone–Wales (SW) defects modulate the electronic and electrochemical properties of two-dimensional silicon carbide (SiC) monolayer for sodium (Na)-, potassium (K)-, and magnesium (Mg)-ion batteries. The SW-SiC structure is…
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Assessment of doped graphene in the removal of atrazine from water
Abstract Atrazine is a widely used toxic herbicide that poses a threat to both the environment and human health. This study investigates the removal of Atrazine from water through armchair-hexagonal hexagonal graphene quantum dots (AHEX) simulations. The investigations are performed using density…
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Association of AURKA Polymorphisms with the Development and Progression of Hepatocellular Carcinoma in Egyptian Patients
Hepatocellular carcinoma (HCC) is a highly fatal disease and one of the most prevalent cancers globally. Aurora kinase A (AURKA) also known as STK15, BTAK, and AIKI plays a crucial role in oncogenic processes by promoting mitotic progression and chromosomal stability in centrosomes and mitotic…
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Association of PNPLA3 Gene Polymorphisms with the Development and Progression of Hepatocellular Carcinoma in Egyptian patients"
TThis study aimed to examine the relationship between hepatocellular carcinoma (HCC) susceptibility and two single nucleotide polymorphisms (SNPs) of PNPLA3: rs738409 C > G and rs3747207 G > A. An investigation was carried out on a case-control group of 47 patients with hepatocellular carcinoma…
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Magnetic and Electronic Properties of Edge-Modified Triangular WS2 and MoS2 Quantum Dots
The magnetic and electronic properties of zigzag-triangular WS2 and MoS2 quantum dots are investigated using density functional theory calculations. The pristine WS2 and MoS2 nanodots hold permanent spin on their edges which originates from the unpaired electrons of the transition metals at the…
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Environmental implications of Si2BN nanoflakes in pharmaceutical pollutant detection and removal: insights from first-principle calculations
Abstract Pharmaceutical pollutants, such as carbamazepine (CBZ), are emerging contaminants that pose significant environmental and health risks due to their persistence in aquatic ecosystems and incomplete removal by conventional wastewater treatments. This study leverages density functional theory…
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Electronic and gas sensing properties of ultrathin TiO2 quantum dots: A first-principles study
Clean air is essential for a sustainable and healthy human settlement. Hazardous gases produced by industry ruin the air quality, thus it is crucial to find efficient treatment methods. The capability of ultrathin TiO2 quantum dots to adsorb different gases, namely CO, CO2, SO2, H2S, NO2, NH3, and…
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Electronic and optical properties of chemically modified 2D GaAs nanoribbons
Abstract We employed density functional theory calculations to investigate the electronic and optical characteristics of finite GaAs nanoribbons (NRs). Our study encompasses chemical alterations including doping, functionalization, and complete passivation, aimed at tailoring NR properties. The…
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Insights into the Electronic, Optical, and Anti-Corrosion Properties of Two-Dimensional ZnO: First-Principles Study
The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations…
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Exploring the structural, electronic, and hydrogen storage properties of hexagonal boron nitride and carbon nanotubes: insights from single-walled to doped double-walled configurations
Abstract This study investigates the structural intricacies and properties of single-walled nanotubes (SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) and carbon (C). Doping with various atoms including light elements (B, N, O) and heavy metals (Fe, Co, Cu) is…
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Electronic and Optical Properties of Finite Gallium Sulfide Nano Ribbons: A First-Principles Study
The electronic and optical properties of finite GaS nanoribbons are investigated using density functional theory calculations. The effect of size, edge termination, and chemical modification by doping and edge passivation are taken into account. The dynamical stability is confirmed by the positive…
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First-Principles Study of MoS2, WS2, and NbS2 Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
The electronic and catalytic properties of two-dimensional MoS2, WS2, and NbS2 quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive binding energies and the real vibrational frequencies in the infrared…
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Promising sensors for pharmaceutical pollutant adsorption using Clar’s goblet-based 2D membranes
Abstract This study focuses on the design of new 2D membranes from connected Clar’s Goblet as a potential sensor for pharmaceutical pollutants, specifically the painkiller drugs aspirin, paracetamol, ibuprofen, and diclofenac. The electronic, optical, and interaction properties are investigated…
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Two-dimensional heterostars from nanographene and group-III nitrides for efficient spin filters: Spintronic and quantum transport properties
Two-dimensional (2D) heterostructures open the door toward novel applications, such as multiterminal transistors, by integrating the properties of the participant materials. Here we construct 2D heterostars from zigzag-triangular graphene (ZTG) and group-III nitrides. They are investigated using…
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Tunable Sensing and Transport Properties of Doped Hexagonal Boron Nitride Quantum Dots for Efficient Gas Sensors
The electronic, sensing, and transport properties of doped square hexagonal boron nitride (shBN) quantum dots were investigated using density functional theory calculations. The electronic and magnetic properties were controlled by substitutional doping. For instance, heterodoping with Si and C…
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Ultrathin Fe and Ni-layer single hydroxides as efficient drug delivery agents: A first-principles study
This study investigates the intermolecular interactions between 6-mercaptopurine (MP) and 6-thioguanine (TG) drugs with Fe- and Ni-layered single hydroxides (LSH) using DFT calculations. Hydrogenated Fe and Ni LSH show the best performance as drug agents with suitable adsorption energies and…
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Chemically functionalized AlN quantum dots for effective sensing and removal of methanol, ethanol, and formaldehyde: A first principle study
In this study, we delve into the structural and electronic intricacies of 2D aluminum nitride quantum dots (AlN-QDs) and their derivatives. Through detailed analysis, we uncover notable variations in bond lengths upon passivation with elements such as fluorine (F) and hydroxyl (OH) groups, with the…
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Two-dimensional TiO2 quantum dots for efficient hydrogen storage: Effect of doping and vacancies
The electronic and optical properties and hydrogen storage capacity of doped two-dimensional TiO2 quantum dots are studied using density functional theory computations. The considered dopants are C, S, N, Fe, Ni, and Zn. Temperature stability is confirmed at 500 K according to ab initio molecular…
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Novel nanobelts constructed from hexagonal graphene quantum dots: Electronic, optical, and sensing properties
New nanobelts and nanoribbons are built from zigzag-hexagonal graphene quantum dots. Their stability, electronic, optical, and sensing properties are studied using density functional theory calculations. The infrared spectra's real vibrational frequencies and positive binding energy prove the…